Theoretical study of Ni-modified B12N12 nanocages: Insights into CO capture potential

The adsorption behavior of carbon monoxide (CO) on pristine and nickel (Ni)-modified B₁₂N₁₂ nanocages was investigated using density functional theory (DFT) calculations at the B97-3c/6-31G(d,p) level. Weak physisorption of CO was observed on pristine B₁₂N₁₂, NiB₁₁N₁₂, and Ni@B₁₂N₁₂ nanocages, whereas strong chemisorption occurred on the B₁₂N₁₁Ni, Ni@b₆₆, and Ni@b₆₄ nanocages. Notably, the Ni@b₆₄ nanocage exhibited the highest adsorption energy and the greatest electronic sensitivity. This system demonstrated the ability to adsorb up to nine CO molecules with average adsorption energies ranging from −1.87 to −0.49 eV per CO molecule, resulting in a maximum CO capture capacity of 43.61 wt% (15.57 mmol/g or 436.10 mg/g). These findings were confirmed by molecular dynamics tests and highlight the excellent potential of Ni-decorated B₁₂N₁₂ nanocages, particularly Ni@b₆₄, as a high-performance material for CO capture, suggesting promising applications in gas separation, storage technologies, and environmental remediation.